N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

C31H34ClFN4O3 — CID 98102004

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H34ClFN4O3/c1-21-13-15-22(16-14-21)30(31(40)35-23-8-3-2-4-9-23)37(24-17-18-26(33)25(32)20-24)29(39)12-7-11-28(38)36-27-10-5-6-19-34-27/h5-6,10,13-20,23,30H,2-4,7-9,11-12H2,1H3,(H,35,40)(H,34,36,38)/t30-/m0/s1
InChIKeyOJUWHMSQKNKAEO-PMERELPUSA-N
MW565.09 g/mol
LogP6.51
Rot. Bonds10

About N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (PubChem CID 98102004) has the molecular formula C31H34ClFN4O3 and a molecular weight of 565.09 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
PubChem CID98102004
Molecular FormulaC31H34ClFN4O3
Molecular Weight565.09 g/mol
Exact Mass564.23
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H34ClFN4O3/c1-21-13-15-22(16-14-21)30(31(40)35-23-8-3-2-4-9-23)37(24-17-18-26(33)25(32)20-24)29(39)12-7-11-28(38)36-27-10-5-6-19-34-27/h5-6,10,13-20,23,30H,2-4,7-9,11-12H2,1H3,(H,35,40)(H,34,36,38)/t30-/m0/s1
InChIKeyOJUWHMSQKNKAEO-PMERELPUSA-N
XLogP6.51
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197212
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (CID 98102004) is N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The InChIKey is OJUWHMSQKNKAEO-PMERELPUSA-N. The full InChI is InChI=1S/C31H34ClFN4O3/c1-21-13-15-22(16-14-21)30(31(40)35-23-8-3-2-4-9-23)37(24-17-18-26(33)25(32)20-24)29(39)12-7-11-28(38)36-27-10-5-6-19-34-27/h5-6,10,13-20,23,30H,2-4,7-9,11-12H2,1H3,(H,35,40)(H,34,36,38)/t30-/m0/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 565.09 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98102004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).